2D PC3 as a Promising Thermoelectric Material
In the present article, we report thermoelectric properties of monolayer PC3 for the first time. Structural, vibrational, electronic and thermoelectric properties of PC3 are investigated in detail under combined density functional and Boltzman’s transport theories, and compared to its carbon (graphene) and phosphorous (phosphorene) analogues. The results show the PC3 monolayer as a dynamically stable and robust in oxygen contact. Also, PC3 is found to be an indirect band gap semiconductor in comparison to the zero gap carbon (graphene) and direct gap phosphorous (phosphorene) analogues. The effect of axial strains is also investigated on the electronic and thermoelectric properties of PC3. The present work reveal monolayer PC3 as an excellent thermoelectric material with a significant thermoelectric performance (ZT~1) for a large scale operating temperature range of 200-1200 K.